| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 19th, 2011 | 20 | Yes |
Popular Name: (9aS)-2-(1,4-diazepan-1-ylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aS)-2-(1,4-diazepan-1-ylsulfon…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.16 | 3.44 | -104.47 | 3 | 6 | 2 | 62 | 304.46 | 2 | ↓ |
| Hi High (pH 8-9.5) | -0.16 | 0.03 | -7.52 | 1 | 6 | 0 | 56 | 302.444 | 2 | ↓ |
| Hi High (pH 8-9.5) | -0.16 | 1.21 | -45.64 | 2 | 6 | 1 | 60 | 303.452 | 2 | ↓ |
No pre-computed analogs available. Try a structural similarity search.
![2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine](http://zinc12.docking.org/img/rings/22747.gif)
![2-(1,4-diazepan-1-ylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine](http://zinc12.docking.org/img/rings/313230.gif)